Competition and Cooperativity of σ-Hole and π-Hole Intermolecular Interactions Between Carbon Monoxi

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：jianqing3232

【摘要】

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　　Theoretical investigations of the interactions between carbon monoxide(CO)and bromopentafluorobenzene(C6F5Br)have been carried out at both M06-2X/6-311++G(2

【作者】

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Xing Yang Pan-Pan Zhou

【机构】

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StateKeyLaboratoryofAppliedOrganicChemistry,KeyLaboratoryofNonferrousMetalChemistryandResourcesUtili

【出处】

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2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

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2016年1期

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　　Theoretical investigations of the interactions between carbon monoxide(CO)and bromopentafluorobenzene(C6F5Br)have been carried out at both M06-2X/6-311++G(2d,2p)and M06-2X/aug-cc-pVTZ levels of theory.Because both C and O atom-ends of CO show negative electrostatic potential,they can favorably interact with the positive electrostatic potential generated by the σ-hole of Br and π-hole of the aromatic ring of C6F5Br,yielding four different dimers and trimers.

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Competition and Cooperativity of σ-Hole and π-Hole Intermolecular Interactions Between Carbon Monoxi

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